3-(1-{1-[(2S)-2-amino-3-hydroxypropanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea

• ChemBase编号: 453615
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@@H](N)CO)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C)N
• InChI: InChI=1S/C19H26N6O3/c1-13-4-2-3-5-16(13)22-19(28)23-17-6-9-21-25(17)14-7-10-24(11-8-14)18(27)15(20)12-26/h2-6,9,14-15,26H,7-8,10-12,20H2,1H3,(H2,22,23,28)/t15-/m0/s1
• InChIKey: HOTYCYJOYYLTBC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2S)-2-amino-3-hydroxypropanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea
• IUPAC传统名: 3-(2-{1-[(2S)-2-amino-3-hydroxypropanoyl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methylphenyl)urea
• 别名: N-(2-methylphenyl)-N'-[1-(1-L-serylpiperidin-4-yl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 11.707243
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.2628682
• LogD (pH = 7.4): -0.57423496
• Log P: 6.5251434E-4
• 摩尔折射率: 118.3703 cm^3
• 极化性: 40.05464 Å^3
• 极化表面积: 125.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.22
• LOG S: -3.06
• 极化表面积: 125.51 Å^2
• 可自由旋转的化学键: 5